correct direction and pass dx

[samwaseda]

No description provided.

[github-actions]

👈 Launch a binder notebook on branch pyiron/pyiron_contrib/correct_qha

[pmrv]

lgtm but as we discussed problem likely not completely fixed.

[jan-janssen]

@samwaseda Can we coordinate this with the developments in pyiron/atomistics ? And in particular the recent extension to add the harmonic model as additional calculator in pyiron/atomistics#65 ? @liamhuber and I try to get pyiron ready to replace pyiron_base at some point with pyiron_workflow, that is why I try to move all the physics related features to pyiron/atomistics, so if you could merge your changes with the implementation there, that would be great.

[samwaseda]

@samwaseda Can we coordinate this with the developments in pyiron/atomistics ? And in particular the recent extension to add the harmonic model as additional calculator in pyiron/atomistics#65 ? @liamhuber and I try to get pyiron ready to replace pyiron_base at some point with pyiron_workflow, that is why I try to move all the physics related features to pyiron/atomistics, so if you could merge your changes with the implementation there, that would be great.

Sure, I think it's a good idea. I'll come back to you as soon as this class works again :)